2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C26H20Cl2N2O4S2 — CID 126338741

About 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126338741) has the molecular formula C26H20Cl2N2O4S2 and a molecular weight of 559.50 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126338741
• Molecular Formula: C26H20Cl2N2O4S2
• Molecular Weight: 559.50 g/mol
• Exact Mass: 558.02
• IUPAC Name: 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H20Cl2N2O4S2/c1-15-5-3-4-6-19(15)29-24(31)14-34-21-10-7-16(11-22(21)33-2)12-23-25(32)30(26(35)36-23)20-9-8-17(27)13-18(20)28/h3-13H,14H2,1-2H3,(H,29,31)/b23-12+
• InChIKey: QONMVLQJWNYAPW-FSJBWODESA-N
• XLogP: 6.73
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126338741) is 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is QONMVLQJWNYAPW-FSJBWODESA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S2/c1-15-5-3-4-6-19(15)29-24(31)14-34-21-10-7-16(11-22(21)33-2)12-23-25(32)30(26(35)36-23)20-9-8-17(27)13-18(20)28/h3-13H,14H2,1-2H3,(H,29,31)/b23-12+.

What are the key properties of 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 559.50 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126338741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).